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CMPD101 25mg

CAT: 0628-A19795-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A19795-25Size:25 mg
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CAS Number
865608-11-3

Chemical Information

3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide

a cardiotonic agent and GRK2 inhibitor; structure in first source

CAS Number865608-11-3
PubChem CID11677079
IUPAC Name3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Molecular FormulaC24H21F3N6O
Molecular Weight466.5
XLogP3.2
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity659
SMILES
CN1C(=NN=C1C2=CC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKey
WFOVEDJTASPCIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CAS: 865608-11-3
CID: 11677079
Formula: C24H21F3N6O
MW: 466.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass466.17289380
Monoisotopic Mass466.17289380
Topological Polar Surface Area84.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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